CID 3066605

Brn 6728536

Structural Information

Molecular Formula

C₁₀H₉Cl₂N₃S

SMILES

CN1C(=NN(C1=S)C)C2=C(C=CC=C2Cl)Cl

InChI

InChI=1S/C10H9Cl2N3S/c1-14-9(13-15(2)10(14)16)8-6(11)4-3-5-7(8)12/h3-5H,1-2H3

InChIKey

PXPADZJHWYTOND-UHFFFAOYSA-N

Compound name

5-(2,6-dichlorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 272.9894 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	273.99668	154.9
[M+Na]+	295.97862	169.2
[M-H]-	271.98212	158.7
[M+NH4]+	291.02322	171.9
[M+K]+	311.95256	162.1
[M+H-H2O]+	255.98666	148.4
[M+HCOO]-	317.98760	162.4
[M+CH3COO]-	332.00325	167.7
[M+Na-2H]-	293.96407	153.8
[M]+	272.98885	160.7
[M]-	272.98995	160.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.